Dataset

Cocaine.noesy

Chemical Info

molecular Image

InChI	InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
SMILES	COC(=O)C1C(OC(=O)C2=CC=CC=C2)CC2CCC1N2C
InChI Key	ZPUCINDJVBIVPJ-UHFFFAOYSA-N
Molecular Formula	C17H21NO4
Exact Mass	303.350 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p30.s183.d783
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D783
Version
Author	Katrin Steinke, Elena Jose, Hans-Ullrich Siehl, Klaus-Peter Zeller, Prof. Dr. Stefan Berger
Maintainer
Language	english
MetadataCreated	2024-04-22T15:51:58.338727
MetadataModified	2024-04-22T15:51:58.338731
MetadataPublished	2023-12-21 14:16:25

Field	Value
Measurement Technique	n
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 1H NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 300 K irradiation frequency : 700.18 MHz , 700.18 MHz magnetic field strength : 16.444844184625595 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : noesygpph Spectral Width : 10.0013847981732 , 10.0018098521283 number of data points : 4 points relaxation time measurement : 2 seconds